A theoretical study on the energetics and the structures of lowest triplets of C60, C70, C76, C78, C82, and C84 is reported. Excited state geometries, and excitation and phosphorescence energies, as well as Jahn-Teller distortions for degenerate levels were determined. Zero-field splittings of various triplets were evaluated; the signs and magnitudes of the resulting D and E parameters are quite sensitive to the system and to the symmetry of the particular excited state. Atomic spin density distributions are determined for the lowest triplet states.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry